ACCESSION: MSBNK-BAFG-CSL2311108067
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Valsartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₂₉N₅O₃
CH$EXACT_MASS: 435.227
CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
CH$LINK: CAS 137862-53-4
CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-1900000000-2d7c7d29f9993dfab8b9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.0419 1.4 21
  74.0178 2.9 43
  75.0254 6.8 102
  76.0327 2 30
  77.0415 14.3 216
  78.0486 1.9 28
  86.0174 1.6 24
  87.0246 4.7 71
  88.0311 2 30
  89.0404 7.6 114
  98.0162 2 30
  99.0229 3.9 58
  101.0389 4.1 61
  102.0469 6.6 99
  111.023 1.7 25
  113.0385 10.2 154
  114.0338 2.7 40
  114.0461 2.5 37
  115.054 8.6 129
  116.0465 0.7 10
  125.0393 6.8 102
  126.0467 15.6 235
  127.0536 10.4 157
  128.0617 4.7 71
  137.0388 8 120
  138.0343 1.9 28
  138.0469 3.5 52
  139.0536 13.4 202
  140.0489 12.1 182
  141.0588 0.9 13
  149.0381 3.9 58
  150.0471 45.3 684
  150.0784 0.8 12
  151.0546 66.1 999
  152.0621 53.6 810
  152.0887 0.7 10
  153.0573 3.6 54
  154.067 0.9 13
  161.0384 4.6 69
  162.0446 5.5 83
  163.0543 33.1 500
  164.0498 29.1 439
  165.0695 8.6 129
  166.0647 0.9 13
  175.0532 3.2 48
  176.062 26.1 394
  177.0573 16 241
  178.0648 11.1 167
  179.0684 1.7 25
  180.0786 0.8 12
  187.0407 1.2 18
  188.05 12.6 190
  189.0577 4.3 64
  190.0651 8.8 132
  191.0614 0.8 12
  204.065 1 15
  205.0757 3.7 55
//